ethyl 4-[3-(benzylcarbamoyl)-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]piperidine-1-carboxylate

• ChemBase编号: 715730
• 分子式: C24H33N5O4
• 平均质量: 455.54992
• 单一同位素质量: 455.25325456
• SMILES: c12c(nn(c1CCN(C2)C1CCN(C(=O)OCC)CC1)CCO)C(=O)NCc1ccccc1
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C1CCN(CC1)C(=O)OCC)C(=O)NCc1ccccc1
• InChI: InChI=1S/C24H33N5O4/c1-2-33-24(32)27-11-8-19(9-12-27)28-13-10-21-20(17-28)22(26-29(21)14-15-30)23(31)25-16-18-6-4-3-5-7-18/h3-7,19,30H,2,8-17H2,1H3,(H,25,31)
• InChIKey: HYHTWWXLECXUBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(benzylcarbamoyl)-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(benzylcarbamoyl)-1-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[3-[(benzylamino)carbonyl]-1-(2-hydroxyethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.061043
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2080132
• LogD (pH = 7.4): 0.4354031
• Log P: 0.7980282
• 摩尔折射率: 137.4041 cm^3
• 极化性: 47.812336 Å^3
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.23
• LOG S: -5.55
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 6